First principles modeling of Ag adsorption on the LaMnO3 (001) surfaces

• Published in: Solid state ionics 2015-05, Vol.273, p.46-50
• Main Authors: Abuova, A.U., Mastrikov, Yu.A., Kotomin, E.A., Kawazoe, Y., Inerbaev, T.M., Akilbekov, A.T.
• Format: Article
• Language: English
• Subjects: Ab initio calculations; Ag adsorption; LaMnO3; Solid oxide fuel cells; Surface
• ISSN: 0167-2738; 1872-7689
• DOI: 10.1016/j.ssi.2014.09.039

Doping of oxide surfaces with Ag atoms could improve their catalytic properties, e.g. for solid oxide fuel cell and oxygen permeation membrane applications. We present results of the ab initio calculations of Ag adsorption on the LaMnO3 (LMO) (001) surfaces. The energetically most favorable adsorption sites for low coverage of Ag atoms and monolayer on both MnO2- and LaO-terminations have been determined. The electron charge transfer between Ag and substrate and interatomic distances have been analyzed. The Ag atom migration along the MnO2 surface is ~0.5eV which could lead to a fast clustering of adsorbates at moderate temperatures whereas the adhesion energy of silver monolayer is relatively low which could indicate its mechanical instability. •Doping of oxide surfaces with Ag atoms could improve their catalytic properties, e.g. for solid oxide fuel cell and oxygen permeation membrane applications.•We present results of the ab initio calculations of Ag adsorption on the LaMnO3 (LMO) (001) surfaces.•The energetically most favorable adsorption sites for low coverage of Ag atoms and monolayer on both MnO2- and LaO-terminations have been determined.•The electron charge transfer between Ag and substrate and interatomic distances have been analyzed.